Cu(II)-Alkyl Chlorocomplexes: Stable Compounds or Transients? DFT Prediction of their Structure and EPR Parameters Full article
Journal |
The Journal of Physical Chemistry A
ISSN: 1089-5639 , E-ISSN: 1520-5215 |
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Output data | Year: 2011, Volume: 115, Number: 28, Pages: 8147-8154 Pages count : 8 DOI: 10.1021/jp202314h | ||||
Tags | Ammonium compounds; Photolysis | ||||
Authors |
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Affiliations |
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Funding (1)
1 | Russian Foundation for Basic Research | 10-03-00603 |
Abstract:
DFT calculations were used for studying the structure and reactivity of organocuprates(II) usually considered as intermediates with very weak Cu–C bond. It was found that calculated principal g-tensor values of model compounds RCu(II)Cl2– are similar to the experimentally found values for organocopper product of photolysis of quaternary ammonium tetrachlorocuprates. The calculations confirm that the most of organocuprates(II) could be stable at ambient conditions, and short lifetimes of organocuprates(II) in solutions or soft matrices are caused by their high reactivity in various bimolecular processes; the rate of those may be close to the rate of diffusion controlled reactions. The charges, spin densities, and d-orbital populations of the Cu atom in them are typical for bivalent copper complexes. Natural bond orbital analysis of organochlorocuprates(II) confirms the formation of polar σ-bond between copper and carbon atoms.
Cite:
Golubeva E.N.
, Gromov O.I.
, Zhidomirov G.M.
Cu(II)-Alkyl Chlorocomplexes: Stable Compounds or Transients? DFT Prediction of their Structure and EPR Parameters
The Journal of Physical Chemistry A. 2011. V.115. N28. P.8147-8154. DOI: 10.1021/jp202314h WOS Scopus РИНЦ
Cu(II)-Alkyl Chlorocomplexes: Stable Compounds or Transients? DFT Prediction of their Structure and EPR Parameters
The Journal of Physical Chemistry A. 2011. V.115. N28. P.8147-8154. DOI: 10.1021/jp202314h WOS Scopus РИНЦ
Dates:
Submitted: | Mar 11, 2011 |
Accepted: | Jun 7, 2011 |
Published online: | Jun 13, 2011 |
Published print: | Jul 21, 2011 |
Identifiers:
Web of science | WOS:000292893500012 |
Scopus | 2-s2.0-79960359123 |
Elibrary | 17004227 |
Chemical Abstracts | 2011:796112 |
Chemical Abstracts (print) | 155:123502 |
OpenAlex | W2335295909 |